enddo
enddo
enddo
- do j=0,3
+ do j=0,3
polthet(j,i)=0.0D0
enddo
do j=1,3
nlob(ntyp1)=0
dsc(ntyp1)=0.0D0
do i=-maxtor,maxtor
- itortyp(i)=0
+ itortyp(i)=0
cc write (iout,*) "TU DOCHODZE",i,itortyp(i)
do iblock=1,2
do j=-maxtor,maxtor
- do k=1,maxterm
+ do k=1,maxterm
v1(k,j,i,iblock)=0.0D0
v2(k,j,i,iblock)=0.0D0
enddo
enddo
- enddo
+ enddo
enddo
do iblock=1,2
do i=-maxtor,maxtor
& "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
& "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
& "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB ","EVDWPP ",
- & "ESTR ","EVDW2_14 ","UCONST ", " ","ESCCOR"/
+ & "ESTR ","EVDW2_14 ","UCONST ", " ","ESCCOR",
+ & "Eliptran","Eafmforce","Ehomology"/
data wname /
& "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
& "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
- & "WSTRAIN","WVDWPP","WBOND","SCAL14"," "," ","WSCCOR"/
- data nprint_ene /20/
+ & "WSTRAIN","WVDWPP","WBOND","SCAL14"," "," ","WSCCOR",
+ & "Wliptran"," ","EHOMO"/
+ data nprint_ene /21/
data print_order/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16,
- & 21,0/
+ & 21,24,22,23,0/
end
c---------------------------------------------------------------------------
subroutine init_int_table
include 'COMMON.SBRIDGE'
include 'COMMON.IOUNITS'
include 'COMMON.SETUP'
+ include 'COMMON.CONTROL'
+c write(2,*)"hpb_partition: nhpb=",nhpb
#ifdef MPI
call int_bounds(nhpb,link_start,link_end)
- write (iout,*) 'Processor',fg_rank,' CG group',kolor,
+ if (.not. out1file)
+ & write (iout,*) 'Processor',fg_rank,' CG group',kolor,
& ' absolute rank',MyRank,
& ' nhpb',nhpb,' link_start=',link_start,
& ' link_end',link_end